Molecule

ID:6022

General Information
Structure
Molecular Formula
C₂₁H₁₇N₇
Molecular Mass
367.40658
Exact Mass
367.15454358
Charge
0
InChI
InChI=1S/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)
InChIKey
NXCCIJQEAKMFGW-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(N)c2c(n1)ncc(n2)CN1c2ccccc2C=Cc2c1cccc2
Isomeric Smiles
c1(nc2c(c(n1)N)nc(cn2)CN1c2ccccc2C=Cc2ccccc12)N
Calculated Properties
JChem
Acid pKa
15.865528
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
3.1507506
LogD (pH = 7.4)
3.152089
Log P
3.1521063
Molar Refractivity
112.2179
Polarizability
40.903717
Polar Surface Area
106.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.17
LOG S
-3.8
Solubility (Water)
5.79e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation